Mrv1909 01072122462D          

 27 29  0  0  0  0            999 V2000
    0.3603    0.1671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0025   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -0.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    1.0940    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.9104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4466   -0.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    0.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853   -1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853   -1.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    2.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -2.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455    2.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    2.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    3.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  1  1  0  0  0
  9  3  1  0  0  0  0
  5 10  1  1  0  0  0
 11  8  1  0  0  0  0
 12  2  2  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 15 10  2  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 20 14  2  0  0  0  0
 21  6  1  0  0  0  0
 22 18  1  0  0  0  0
 23  7  1  0  0  0  0
 24 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 21  2  0  0  0  0
 27 23  2  0  0  0  0
  7  6  2  0  0  0  0
 20 18  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03221

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCN1C2=C(S[C@H]([C@@H](OC(C)=O)C1=O)C1=CC=C(O)C=C1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O4S/c1-13(23)26-18-19(14-7-9-15(24)10-8-14)27-17-6-4-3-5-16(17)22(20(18)25)12-11-21-2/h3-10,18-19,21,24H,11-12H2,1-2H3/t18-,19+/m1/s1

> <INCHI_KEY>
WRFWPKPPSGMXIS-MOPGFXCFSA-N

> <FORMULA>
C20H22N2O4S

> <MOLECULAR_WEIGHT>
386.47

> <EXACT_MASS>
386.13002837

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9872589551213966

> <JCHEM_AVERAGE_POLARIZABILITY>
39.33216151659278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-(4-hydroxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

> <JCHEM_LOGP>
1.6804729112087924

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.861180986301115

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.667646005359677

> <JCHEM_PKA_STRONGEST_BASIC>
9.018204715122868

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
104.58930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03221

> <NAME>
N,O-didesmethyl diltiazem

$$$$